CID 3087652

(1)benzopyrano(2,3-b)(1,5)benzodiazepin-13(6h)-one, 2-methyl-9-nitro-6-(phenylmethyl)-

Structural Information

Molecular Formula
C24H17N3O4
SMILES
CC1=CC2=C(C=C1)OC3=C(C2=O)C=NC4=C(N3CC5=CC=CC=C5)C=CC(=C4)[N+](=O)[O-]
InChI
InChI=1S/C24H17N3O4/c1-15-7-10-22-18(11-15)23(28)19-13-25-20-12-17(27(29)30)8-9-21(20)26(24(19)31-22)14-16-5-3-2-4-6-16/h2-13H,14H2,1H3
InChIKey
QIDUBWLXUUGCRR-UHFFFAOYSA-N
Compound name
6-benzyl-2-methyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.12192 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.12920 202.3
[M+Na]+ 434.11114 210.6
[M-H]- 410.11464 211.5
[M+NH4]+ 429.15574 210.3
[M+K]+ 450.08508 206.1
[M+H-H2O]+ 394.11918 196.1
[M+HCOO]- 456.12012 219.1
[M+CH3COO]- 470.13577 222.5
[M+Na-2H]- 432.09659 210.7
[M]+ 411.12137 202.1
[M]- 411.12247 202.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.